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A rhenium metal complex tethered to a silicon quantum dot allows exploration of the effects of catalyst anchoring and Re–Si energetic alignment on photocatalytic CO 2 reduction activity.
The degradation of antenna performance during hypersonic re-entry is a well known phenomenon that can lead to complete radio blackout. Recent additions to the Empire code establish it as a tool for the study and analysis of the problem. Coupling to the Sandia Parallel Aerodynamics and Reentry Code (SPARC) enables the electromagnetic analysis of realistic re-entry plasma profiles. The geometric flexibility afforded by both Empire and SPARC allow the consideration of arbitrary vehicle and antenna configurations. We have used this tool to study antenna performance during re-entry when the boundary layer becomes turbulent. A concise description of line-of-sight transmissions, which employs advanced statistical methods, was developed. New insights into the low altitude reflectometer readings of RAM-C2 are offered. Techniques for the reconstruction of the re-entry plasma profile from reflectometer data were explored.
Recent breakthroughs in natural language processing show that attention mech- anism in Transformer networks, trained via masked-token prediction, enables models to capture the semantic context of the tokens and internalize the grammar of language. While the application of Transformers to communication systems is a burgeoning field, the notion of context within physical waveforms remains under-explored. This paper addresses that gap by re-examining inter-symbol con- tribution (ISC) caused by pulse-shaping overlap. Rather than treating ISC as a nuisance, we view it as a deterministic source of contextual information embedded in oversampled complex baseband signals. We propose Masked Symbol Model- ing (MSM), a framework for the physical (PHY) layer inspired by Bidirectional Encoder Representations from Transformers methodology. In MSM, a subset of symbol-aligned samples is randomly masked, and a Transformer predicts the missing symbol identifiers using the surrounding “in-between” samples. Through this objective, the model learns the latent syntax of complex baseband waveforms. We illustrate MSM’s potential by applying it to the task of demodulating sig- nals corrupted by impulsive noise, where the model infers corrupted segments by leveraging the learned context. Our results suggest a path toward receivers that interpret, rather than merely detect communication signals, opening new avenues for context-aware PHY layer design.
Although machine learning (ML) has emerged as a powerful tool for rapidly assessing grid contingencies, prior studies have largely considered a static grid topology in their analyses. This limits their application, since they need to be re-trained for every new topology. Here, this paper explores the development of generalizable graph convolutional network (GCN) models by pre-training them across a range of grid topologies and contingency types. We found that a GCN model with auto-regressive moving average (ARMA) layers with a line graph representation of the grid offered the best predictive performance in predicting voltage magnitudes (VM) and voltage angles (VA). We introduced the concept of phantom nodes to consider disparate grid topologies with a varying number of nodes and lines. For pre-training the GCN ARMA model across a variety of topologies, distributed graphics processing unit (GPU) computing afforded us significant training scalability. The predictive performance of this model on grid topologies that were part of the training data is substantially better than the direct current (DC) approximation. Although direct application of the pre-trained model to topologies that are not part of the grid is not particularly satisfactory, fine-tuning with small amounts of data from a specific topology of interest significantly improves predictive performance. In general, this paper highlights the feasibility of training large-scale GNN models to assess the reliability of power grids by considering a wide variety of grid topologies and contingency types. With the advent of foundational models in ML and the exponential increase in GPU computing clusters, generalizable ML models will significantly enhance how utilities manage power systems and make decisions in real-time or near-real-time.
Exploration of natural isotopic variations of the element rhenium (Re) is in its infancy, with initial studies revealing isotopic fractionation in a variety of geological materials. Here, in this work, we investigate Re isotope variation as a new geochemical tool, given its redox-sensitive properties and affinity for organic matter and sulfides. In this work, Re abundance and isotope ratio data were collected from uranium ore concentrates (UOCs) across a variety of depositional ages, locations, geologic settings, and deposit types. Ore types from which the UOC were derived include sandstone, unconformity, and quartz-pebble (QP) conglomerate. To isolate Re from the U-rich matrix of UOCs, a new purification method utilizing DGA ion exchange resin was developed. We found that UOCs exhibit a wide range of Re isotope ratios, with sandstone ore-derived UOCs having the isotopically lightest values, QP conglomerate ore-derived UOCs having the heaviest, and unconformity ore-derived UOCs in between (with some overlap with sandstone UOCs). The Re isotope ratio range observed in UOCs extends previously reported values by more than a factor of two. Industrial processing (e.g., incomplete recovery of Re from ore, contamination, fractionation during processing) may play a role in the isotopic variability in the UOCs. However, systematic differences between ore types suggest that the depositional setting is a significant factor. For nuclear forensic investigations, Re isotopic compositions combined with data from other isotopic systems provide geochemical signatures that can aid in provenance assessment of UOCs. Regardless of the specific causes for the wide range of Re isotope ratios in UOCs, these initial data indicate Re is a promising tool for nuclear forensic investigations on samples from early in the nuclear fuel cycle.
We report point defects and compensation in zinc telluride have been subjects of study for several decades due to the compound’s scientific/technological applications. Despite this, there remains some disagreement in the literature as to the fine details of its defect chemistry. Recently, it has also come under renewed interest due to the emerging Cd( 1–x )Zn x Te( 1–y )Se y material family, used in nuclear radiation detector applications. In this article, we use state-of-the-art computational tools to re-examine the native defect chemistry of ZnTe and explore how it changes upon addition of selenium using density functional theory with screened hybrid exchange–correlation functionals, thermochemical models of the equilibration environment, and statistical mechanics models of the point defect ensemble.
In the pursuit of highly stable and selective metal–organic frameworks (MOFs) for the adsorption of caustic acid gas species, an entire series of rare earth MOFs have been explored. Each of the MOFs in this series (RE-DOBDC; RE = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu; DOBDC = 2,5-dihydroxyterepthalic acid) was synthesized in the tetragonal space group I4/m. Crystallized MOF samples, specifically Eu-DOBDC, were seen to have a combination of monodentate and bidentate binding when synthesized under typical reaction conditions, resulting in a contortion of the structure. However, extended crystallization times determined that this binding is kinetically controlled and that the monodentate binding option was crystallographically eliminated by extended reaction times at higher temperatures. Furthermore, this series allows for the direct study of the effect of the metal center on the structure of the of the MOF; herein, the lanthanide metal ionic radii contraction across the periodic table results in a reduction of the MOF pore size and lattice parameters. Scanning electron microscopy–energy-dispersive spectroscopy was used to investigate the stages of crystal growth for these RE-DOBDC MOFs. All MOFs, except Er-DOBDC had a minimum of two stages of growth. These analogues were demonstrated by analysis of neutron diffraction (PND) to exhibit a cooperative rotational distortion of the secondary building unit, resulting in two crystallographically distinct linker sublattices. Computational modeling efforts were used to show distinct differences on acid gas (NO 2 and SO 2 ) binding energies for RE-DOBDC MOFs when comparing the monodentate/bidentate combined linker with the bidentate-only linker crystal structures.
The first continuum gyrokinetic calculations of electrostatic ion scale turbulence are presented for the case of a diverted tokamak geometry. The simulation model solves the long-wavelength limit of the full-F gyrokinetic equation for ion species coupled to the quasi-neutrality equation for electrostatic potential variations, where a fluid model is used for an electron response. Furthermore, in order to facilitate simulations of highly-anisotropic microturbulence in the presence of strong magnetic shear and a magnetic X-point, a numerical algorithm utilizing a locally field-aligned multiblock coordinate system has been developed and implemented in the 5D finite-volume code COGENT. In this approach, the toroidal direction is divided into blocks, such that within each block, the cells are field-aligned and a non-matching grid interface is allowed at block boundaries. The toroidal angle corresponds to the “coarse” field-aligned coordinate, whereas the poloidal cross section, comprised of the radial and poloidal directions, is finely gridded to resolve short-scale perpendicular turbulence structures and to support accurate re-mapping (interpolation) at block boundaries. The 5D simulations explore cross-separatrix ion scale turbulence in the presence of a self-consistent radial electric field and address the effects of magnetic-shear stabilization in the X-point region.
The Molten Chloride Reactor Experiment (MCRE) will be the first reactor featuring a fast-spectrum molten chloride circulating nuclear fuel system in the world. Planning for equipment removal and disposal (ERD) of MCRE has identified several technology gaps due to the unique environment of this nuclear experiment. Some of the gaps arise from the application of existing disassembly and/or sizing methods to novel material forms or in novel configurations. Others arise from unknown material behavior. This paper summarizes proposed test plans for ERD validation experiments to address these complicated or unknown equipment removal procedures. At the Waste Management Symposia in 2024, the Idaho National Laboratory (INL) MCRE ERD team presented the challenges associated with hosting multiple nuclear experiments in series with only brief transition periods between systems. Such difficulties include higher dose rates, the presence of radioisotopes infrequently encountered in reactor decommissioning and radioactive waste management, lack of intrinsic remote-operations infrastructure in the test bed, space constraints in the test bed, and contamination minimization requirements. To address these challenges, remote or semi-remote technologies are planned to be implemented in a non-hot cell environment with limited space availability. The team also discussed how a systems engineering approach is being used for conceptual development and design of equipment removal systems to address these challenges. For example, to reduce constraints for the removal of more difficult components, non-activated, noncontaminated elements are planned to be taken out first where possible. Still, there are complexities associated with the remaining components. In this work, the operational framework for MCRE ERD was reviewed for technical gaps and open questions, and test plans were drafted to address these areas. The tests plans were written for the following categories: vision systems, pipe cutting, drill/grout/filler, flush salt, and miscellaneous, with the miscellaneous group consisting of tests like techniques for removing bearings and reflector bricks. The test plans explore material, infrastructure, and staffing requirements needed for test execution. The test plans additionally focus on the evaluation of success. Determining the outcome of a test is imperative - as these explorative actions have the potential to rearrange or re-scope planned ERD activities. Success criteria identified thus far include required tool output, required area(s), debris production and mitigation, and repeatability. Test plans are an essential aspect of the systems engineering approach to MCRE ERD. They are used as the beginning steps in defining use cases for the ERD system. Performance of the validation tests is expected to begin in the summer of 2025 and will take approximately 9 to 12 months to complete. Execution of these plans will be expedited by specifying test needs ahead of time, facilitating efficient interactions with any subcontractors tasked with running the requested tests. Evaluating the outcomes of these tests will inform MCRE ERD procedures and timing and will also identify additional technical constraints for the MCRE ERD System. This upfront process optimization effort will help the project save time and resources at the end of the experiment.
We report a DFT study on the solvation of bare rare-earth (RE) cations [Nd(III) and Yb(III)] in the room-temperature ionic-liquid (RTIL) based on 1,3-dimethyl-imidazolium + , PF 6 - , [MMI][PF 6 ]. In the present article, we aim to investigate whether the chosen RTIL can preferentially solvate any of the RE cations under study. First, the RTIL binding to the RE cation is studied in the gas phase, and then explored with continuum solvation model employing RTIL parameters. First, we considered the formation of the first solvation shell, where the PF 6 - anions directly bond with the Ln(III) cation. We then further surrounded the first solvation shell with [MMI]+ cations to form the second solvation shell. The stability of PF 6 - coordinated complexes is studied by calculating the binding energy values. The number of PF 6 - anions for both Ln(III) cations starts with three ligands and goes until the maximum binding energy in the RTIL medium is reached. The coordination number and binding modes of PF 6 - depend on the size of the RE cation. Comparing the binding energy values between the RE cations for the first solvation shell complexes, it is noticed that Yb-complexes have relatively greater binding energy than Nd-complexes. We have further performed a Boltzmann population analysis to find out the most dominant conformer among each category of PF 6 - coordinated complexes. A study using Natural Population Analysis shows that after complexation with PF 6 - the charge on the Yb-centers lower to a greater extent than Nd-centers, implying stronger bonding between Yb and PF 6 - , which is in harmony with the binding energy analysis. Overall, the computational investigation provides an in-depth understanding of the complexation phenomena of RE cations in RTIL, which can be useful for the practical separation of RE cations using RTIL.
We report that transverse thermoelectric generators (TTEGs) have the potential to overcome two challenging problems that limit the commercial application of classical thermoelectric generators (TEGs): the significant irreversible efficiency losses in the contacts and the thermal degradation of the contacts at the hot end. TTEGs are built from a single material that can generate a thermoelectric current in a direction that is orthogonal to a temperature gradient. They only require a single set of contacts that are displaced away from the hot end. Here, we experimentally explore the device design considerations for optimizing the performance of this far less explored class of thermal-to-electric generation devices. We fabricate Re 4 Si 7 TTEGs and show that there is no measurable loss in efficiency with a single set of contacts that are midway between the hot and cold ends. We show that a new effect must be considered: the appearance of transverse thermal gradients that lead to significant differences between the performance of TTEGs implemented in isothermal and adiabatic geometries. The isothermal TTEG configuration leads to much higher device efficiencies. Overall, this work highlights how different the design of TTEGs is from that of conventional TEGs and the importance of controlling the device geometry for optimum waste heat recovery.
Benign termination, in which magnetohydrodynamic (MHD) instabilities deconfine runaway electrons (REs) following hydrogenic injections, is a promising strategy for mitigating dangerous RE loads after disruptions. Recent experiments on the Joint European Torus (JET) have explored this scenario at higher pre-disruptive plasma currents than are achievable on other devices, revealing challenges in obtaining benign terminations at I p ≥2.5 MA. This work analyzes the evolution of these high-current RE beams and their terminating MHD events using fast magnetic sensor measurements and EFIT equilibrium reconstructions for approximately 40 JET and 20 DIII-D tokamak discharges. On JET, unsuccessful non-benign terminations occur at low edge safety factor (q edge ≈ 2), and are preceded by intermittent, non-terminating MHD events at higher rational qedge. Trends in the internal inductance I i indicate more peaked RE current profiles in the high-I p non-benign population, which may hinder successful recombination through re-ionization of the companion plasma. In contrast, benign terminations on JET typically occur at higher q edge ≥3 and exhibit less peaked RE current profiles. DIII-D displays a broader range of terminating edge safety factors, again correlated with the measured values. Across both tokamaks, the RE current peaking is therefore found to determine which MHD instability boundary is encountered, a result confirmed by linear resistive MHD modeling with the CASTOR3D code. Measured growth rates are similar for benign and non-benign cases, indicating that ideal MHD timescales at low density after hydrogenic injection do not alone explain efficient RE deconfinement. Instead, non-benign cases are most readily characterized by their comparably lower overall MHD perturbation amplitudes δB. These observations suggest that the interplay between ideal and resistive dynamics governs the termination process, with implications for extrapolating benign RE termination to high-I p reactor scenarios.
The re-entry of the Origins, Spectral Interpretation, Resource Identification, and Security-Regolith Explorer (OSIRIS-REx) sample return capsule (SRC) on 24 September 2023 presented a rare opportunity to study atmospheric entry dynamics through a dense network of ground-based infrasound sensors. As the first interplanetary capsule to re-enter over the United States since Stardust in 2006, this event allowed for unprecedented observations of infrasound signals generated during hypersonic descent. We deployed 39 single-sensor stations across Nevada and Utah, strategically distributed to capture signals from distinct trajectory points. Infrasound data were analyzed to examine how signal amplitude and period vary with altitude and propagation path for a nonablating hypersonic object with well-defined physical and aerodynamic properties. Raytracing simulations incorporated atmospheric specifications from the ground-2-space model to estimate source altitudes for observed signals. Results confirmed ballistic arrivals at all stations, with source altitudes ranging from 44 to 62 km along the trajectory. Signal period and amplitude exhibited strong dependence on source altitude, with higher altitudes corresponding to lower amplitudes, longer periods, and reduced high-frequency content. Regression analysis demonstrated strong correlations between signal characteristics and both altitude and propagation geometry. Our results suggest, when attenuation is considered, the amplitude is primarily determined by the source, with the propagation path playing a secondary role over the distances examined. These findings emphasize the utility of controlled SRC re-entries for advancing our understanding of natural meteoroid dynamics, refining atmospheric entry models, and improving methodologies for planetary defense. The OSIRIS-REx SRC campaign represents the most comprehensive infrasound study of a hypersonic re-entry to date, showcasing the potential of coordinated geophysical observational networks for high-energy atmospheric phenomena, including space debris re-entries.
The prediction of high T c superconductivity in layers of LaNiO 3 through orbital engineering has led to extensive research efforts over the last fifteen years. During this period, a plethora of thin films and heterostructures based rare-earth nickelate family with perovskite structure has been synthesized and explored. Here, in this short perspective, we briefly review the complexity of bulk RENiO 3 , spotlighting several recent findings of emergent phenomena in heterostructures containing the interface between RENiO 3 and another transition metal oxide. Finally, we outline potentially interesting future directions linked to time-domain dynamics to harness new Mott and topological phases in artificial structures of RENiO 3 .
ABSTRACT We investigate possible factors that drive fast quasar outflows using a sample of 39 249 quasars at median redshift 〈z〉 ≈ 2.17. Unique to this study, the quasar redshifts are re-measured based on the Mg ii emission line, and explore unprecedented outflow velocities (>6000 km s−1), while maintaining statistical significance. We measure reliable C iv blueshifts for 1178 quasars with velocities >2500 km s−1. From those, 255(13) quasars have blueshifts above 4000(6000) km s−1, with the highest C iv velocity ≈7000 km s−1. Several correlations are observed, where higher C iv blueshifts in general are in quasars with broader, weaker C iv emission profiles, weak He ii emission, larger Eddington ratios, and bluer ultraviolet (UV) continuum slope across the rest-frame UV to near-infrared. Analysis reveals two primary factors contributing to faster outflows: higher Eddington ratios, and softer far-UV continuum (hν >24.6 eV). We find supporting evidence that radiative line driving may generate extreme outflow velocities, influenced by multiple factors as suggested by the aforementioned correlations. This evidence highlights the importance of considering a multidimensional parameter space in future studies when analyzing large C iv blueshifts to determine the fundamental causes of outflows.
Current efforts are being conducted at Fermi National Laboratory to study potential violations in accepted theory that would otherwise suggest a restructuring of our fundamental understanding of the universe. Mu2e is one of these frontier projects that studies Charged Lepton Flavor Violation (CLFV) which if observed, would suggest physics beyond the Standard Model. Therefore, this note encompasses several projects that contribute to the fruition of Mu2e investigations. Due to the broad range of disciplinary inconsistencies that each project requires, all the work is being presented as a means of justifying contribution to Mu2e. The projects are comprised of a simulation exploring the extinction level of proton pulses after Recycler ring re-bunching by using G4beamline to simulate an 8GeV proton beam interaction with a titanium target, three Cherenkov radiation-based detectors and 2/3-fold and 3/3-fold coincidence rate analysis. Additionally, supplemental work for the implementation of a Micro Telecommunications Computing Architecture (TCA) crate to establish a peak finding algorithm to ensure that the out-of-time beam is less than 10$^{−10}$ fractional level along with single-layer inefficiency analysis on scintillation counters for the Cosmic-Ray Veto (CRV) analysis to ensure the overall inefficiency is 10$^{−4}$. Preliminary results have been achieved for the G4beamline simulation 2/3-fold and 3/3-fold coincidences which are in the order of 10$^{−9}$ and 10$^{−10}$, respectively. Only preliminary results of a triangular counter and four rectangular di-counters for the CRV have been realized. The microTCA crate development is still ongoing.
Although metal-organic frameworks (MOFs) have been reported as important porous materials for the potential utility in metal ion separation, coordinating the functionality, structure, and component of MOFs remains a great challenge. Herein, a series of anionic rare earth MOFs (RE-MOFs) were synthesized via a solvothermal template reaction and for the first time explored for uranium(VI) capture from an acidic medium. The unusually high extraction capacity of UO2 2 + (e.g., 538 mg U per g of Y-MOF) was achieved through ion-exchange with the concomitant release of Me 2 NH 2 + , during which the uranium(VI) extraction in the series of isostructural RE-MOFs was found to be highly sensitive to the ionic radii of the metal nodes. That is, the uranium(VI) adsorption capacities continuously increased as the ionic radii decreased. Finally, in-depth mechanism insight was obtained from molecular dynamics simulations, suggesting that both the accessible pore volume of the MOFs and hydrogen-bonding interactions contribute to the strong periodic tendency of uranium(VI) extraction.
The Frontier Plasma Science experiments proposed by our team will model the processes occurring during spacecraft atmospheric entries and meteorite planetary collisions by inserting material targets into the Scrape off Layer (SOL) and edge plasma of a tokamak. This project will investigate important plasma-material processes during high-enthalpy atmospheric entries, including heat flux generation and material ablation. Of particular interest is to explore heat and particle flux detachment in front of the sample using concepts and techniques developed in the latest studies of divertor detachment. Exploration missions to the Solar System’s gaseous giants and hyperbolic re-entries into the Earth’s atmosphere require spacecraft that can withstand high velocity (>10 km/s), high heat fluxes (>10 MW/m2), and corresponding enthalpies. Ablative materials have been used as thermal shields to protect the spacecraft from severe heating during entry. However, developing high enthalpy ablating materials is challenging due to the lack of adequate ground testing facilities. Our team stated that the performance of candidate shielding materials could be assessed in a laboratory environment with multiple in-situ diagnostics, which was enabled by the progress in the tokamak research. Modern machines feature relatively long discharges (~10 s) with well-controlled stable plasma conditions at the edge where the heat flux and the flow speed are similar to those experienced during atmospheric entries. The experiments were carried out at the DIII-D National Fusion Facility in San Diego, CA, operated by General Atomics (GA) for the DoE.